MMsINC Database Search


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MMsINC code: MMs01154590

Type: Neutral
Formula: C₂₃H₂₇N₃O

SMILES:

O=C(Nc1ccccc1C)N(Cc1n(ccc1)Cc1ccccc1)C(C)C

InChI:

InChI=1/C23H27N3O/c1-18(2)26(23(27)24-22-14-8-7-10-19(22)3)17-21-13-9-15-25(21)16-20-11-5-4-6-12-20/h4-15,18H,16-17H2,1-3H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0643 kcal/mol

Physical Properties
Molecular Weight: 361.489 g/mol	logS: -4.16304	SlogP: 5.82012	Reactive groups: 0

Topological Properties
Globularity: 0.220676	Sterimol/B1: 2.73478	Sterimol/B2: 4.99949	Sterimol/B3: 5.15649
Sterimol/B4: 9.24721	Sterimol/L: 14.661

Surface and Volume Properties
Accessible surface: 623.115	Positive charged surface: 374.179	Negative charged surface: 248.936	Volume: 379.875
Hydrophobic surface: 539.521	Hydrophilic surface: 83.594

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.