MMsINC Database Search


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MMsINC code: MMs02046119

Type: Neutral
Formula: C₂₃H₂₅N₅

SMILES:

n1cnc2n(ncc2c1N(Cc1ccccc1)CCCC)-c1ccc(cc1)C

InChI:

InChI=1/C23H25N5/c1-3-4-14-27(16-19-8-6-5-7-9-19)22-21-15-26-28(23(21)25-17-24-22)20-12-10-18(2)11-13-20/h5-13,15,17H,3-4,14,16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.749 kcal/mol

Physical Properties
Molecular Weight: 371.488 g/mol	logS: -6.57752	SlogP: 5.19702	Reactive groups: 0

Topological Properties
Globularity: 0.0368108	Sterimol/B1: 2.19511	Sterimol/B2: 2.53005	Sterimol/B3: 4.30466
Sterimol/B4: 9.94748	Sterimol/L: 18.4149

Surface and Volume Properties
Accessible surface: 678.885	Positive charged surface: 443.566	Negative charged surface: 230.463	Volume: 382
Hydrophobic surface: 595.695	Hydrophilic surface: 83.19

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

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Ions/Tautomers related molecules: no related molecules available.