MMsINC Database Search


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MMsINC code: MMs01192599

Type: Neutral
Formula: C₂₂H₂₉N₃O₂

SMILES:

O=C(NCCc1ccccc1)c1cc(NC(=O)CC(C)C)ccc1N(C)C

InChI:

InChI=1/C22H29N3O2/c1-16(2)14-21(26)24-18-10-11-20(25(3)4)19(15-18)22(27)23-13-12-17-8-6-5-7-9-17/h5-11,15-16H,12-14H2,1-4H3,(H,23,27)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.91 kcal/mol

Physical Properties
Molecular Weight: 367.493 g/mol	logS: -4.72945	SlogP: 3.70967	Reactive groups: 0

Topological Properties
Globularity: 0.0675686	Sterimol/B1: 3.13588	Sterimol/B2: 3.57554	Sterimol/B3: 3.86447
Sterimol/B4: 11.4724	Sterimol/L: 17.0569

Surface and Volume Properties
Accessible surface: 696.474	Positive charged surface: 498.649	Negative charged surface: 197.825	Volume: 384.5
Hydrophobic surface: 591.626	Hydrophilic surface: 104.848

Pharmacophoric Properties
Hydrogen bond donors: 2	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.