MMsINC Database Search


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MMsINC code: MMs00904923

Type: Neutral
Formula: C₂₂H₂₇N₃O₂

SMILES:

O=C1N(CCN1CC(=O)NC(CCc1ccccc1)C)Cc1ccccc1

InChI:

InChI=1/C22H27N3O2/c1-18(12-13-19-8-4-2-5-9-19)23-21(26)17-25-15-14-24(22(25)27)16-20-10-6-3-7-11-20/h2-11,18H,12-17H2,1H3,(H,23,26)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8774 kcal/mol

Physical Properties
Molecular Weight: 365.477 g/mol	logS: -3.84001	SlogP: 3.32807	Reactive groups: 0

Topological Properties
Globularity: 0.0614294	Sterimol/B1: 2.18129	Sterimol/B2: 4.21622	Sterimol/B3: 4.83545
Sterimol/B4: 6.93985	Sterimol/L: 20.9314

Surface and Volume Properties
Accessible surface: 688.216	Positive charged surface: 460.765	Negative charged surface: 227.451	Volume: 376.75
Hydrophobic surface: 597.268	Hydrophilic surface: 90.948

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

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: no related molecules available.