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ASINEX-ZINC04696767

MMsINC code: MMs00360503

Type: Ionized
Formula: C₂₅H₃₈N₂O+2

SMILES:

O(C)c1ccc(cc1)C[NH2+]CCC1C(Cc2ccccc2)C([NH+](CC1C)C)C

InChI:

InChI=1/C25H36N2O/c1-19-18-27(3)20(2)25(16-21-8-6-5-7-9-21)24(19)14-15-26-17-22-10-12-23(28-4)13-11-22/h5-13,19-20,24-26H,14-18H2,1-4H3/p+2/t19-,20-,24-,25+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.1712 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 382.592 g/mol	logS: -4.08826	SlogP: 2.44307	Reactive groups: 0

Topological Properties
Globularity: 0.0695947	Sterimol/B1: 2.06132	Sterimol/B2: 3.11732	Sterimol/B3: 6.07414
Sterimol/B4: 9.53763	Sterimol/L: 19.3063

Surface and Volume Properties
Accessible surface: 719.888	Positive charged surface: 542.551	Negative charged surface: 177.336	Volume: 431.75
Hydrophobic surface: 624.976	Hydrophilic surface: 94.912

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
Chiral centers: 4

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs00360502
ASINEX-ZINC04696767