MMsINC Database Search


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MMsINC code: MMs00175806

Type: Neutral
Formula: C₂₁H₂₅N₃O₂

SMILES:

O=C(N1CCN(CC1)c1ccc(NC(=O)CC)cc1)c1ccccc1C

InChI:

InChI=1/C21H25N3O2/c1-3-20(25)22-17-8-10-18(11-9-17)23-12-14-24(15-13-23)21(26)19-7-5-4-6-16(19)2/h4-11H,3,12-15H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=166.206 kcal/mol

Physical Properties
Molecular Weight: 351.45 g/mol	logS: -4.18075	SlogP: 3.30592	Reactive groups: 0

Topological Properties
Globularity: 0.062885	Sterimol/B1: 3.55054	Sterimol/B2: 4.21261	Sterimol/B3: 4.41819
Sterimol/B4: 5.53568	Sterimol/L: 19.3147

Surface and Volume Properties
Accessible surface: 636.881	Positive charged surface: 431.63	Negative charged surface: 205.251	Volume: 353.5
Hydrophobic surface: 534.586	Hydrophilic surface: 102.295

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.