MMsINC Database Search


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MMsINC code: MMs02209494

Type: Neutral
Formula: C₂₄H₂₉N₃O

SMILES:

O1CCc2c(n(c3c2cc(cc3)C)CCN2CCN(CC2)C)-c2c1cccc2

InChI:

InChI=1/C24H29N3O/c1-18-7-8-22-21(17-18)19-9-16-28-23-6-4-3-5-20(23)24(19)27(22)15-14-26-12-10-25(2)11-13-26/h3-8,17H,9-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.444 kcal/mol

Physical Properties
Molecular Weight: 375.516 g/mol	logS: -4.61676	SlogP: 4.06539	Reactive groups: 0

Topological Properties
Globularity: 0.0804897	Sterimol/B1: 2.37887	Sterimol/B2: 3.52721	Sterimol/B3: 3.77398
Sterimol/B4: 10.9906	Sterimol/L: 16.6506

Surface and Volume Properties
Accessible surface: 651.231	Positive charged surface: 496.986	Negative charged surface: 149.227	Volume: 389.875
Hydrophobic surface: 634.453	Hydrophilic surface: 16.778

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02209495
NANOSIN-ZINC04718290