MMsINC Database Search


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MMsINC code: MMs01142765

Type: Neutral
Formula: C₂₄H₂₉N₃O

SMILES:

O=C(Nc1ccccc1CC)N(Cc1n(ccc1)Cc1ccccc1)C(C)C

InChI:

InChI=1/C24H29N3O/c1-4-21-13-8-9-15-23(21)25-24(28)27(19(2)3)18-22-14-10-16-26(22)17-20-11-6-5-7-12-20/h5-16,19H,4,17-18H2,1-3H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3975 kcal/mol

Physical Properties
Molecular Weight: 375.516 g/mol	logS: -4.67826	SlogP: 6.07407	Reactive groups: 0

Topological Properties
Globularity: 0.224286	Sterimol/B1: 2.56909	Sterimol/B2: 3.92735	Sterimol/B3: 6.11361
Sterimol/B4: 9.79478	Sterimol/L: 14.6082

Surface and Volume Properties
Accessible surface: 633.179	Positive charged surface: 388.278	Negative charged surface: 244.901	Volume: 396.25
Hydrophobic surface: 536.856	Hydrophilic surface: 96.323

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.