MMsINC Database Search


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MMsINC code: MMs00453161

Type: Neutral
Formula: C₂₁H₂₅N₃O₃

SMILES:

OC(=O)C(NC(=O)N1CCN(CC1)Cc1ccccc1)Cc1ccccc1

InChI:

InChI=1/C21H25N3O3/c25-20(26)19(15-17-7-3-1-4-8-17)22-21(27)24-13-11-23(12-14-24)16-18-9-5-2-6-10-18/h1-10,19H,11-16H2,(H,22,27)(H,25,26)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0414 kcal/mol

Physical Properties
Molecular Weight: 367.449 g/mol	logS: -3.13818	SlogP: 2.47607	Reactive groups: 0

Topological Properties
Globularity: 0.0753872	Sterimol/B1: 2.50592	Sterimol/B2: 3.03885	Sterimol/B3: 4.58001
Sterimol/B4: 9.17098	Sterimol/L: 17.5567

Surface and Volume Properties
Accessible surface: 642.793	Positive charged surface: 418.572	Negative charged surface: 224.22	Volume: 362.625
Hydrophobic surface: 524.359	Hydrophilic surface: 118.434

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.