MMsINC Database Search


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MMsINC code: MMs00920302

Type: Neutral
Formula: C₂₁H₂₁N₃O₃

SMILES:

o1nc(cc1-c1ccccc1O)C(=O)N1CCN(CC1)Cc1ccccc1

InChI:

InChI=1/C21H21N3O3/c25-19-9-5-4-8-17(19)20-14-18(22-27-20)21(26)24-12-10-23(11-13-24)15-16-6-2-1-3-7-16/h1-9,14,25H,10-13,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.719 kcal/mol

Physical Properties
Molecular Weight: 363.417 g/mol	logS: -4.07215	SlogP: 3.2716	Reactive groups: 0

Topological Properties
Globularity: 0.0354097	Sterimol/B1: 3.01465	Sterimol/B2: 3.81192	Sterimol/B3: 4.13528
Sterimol/B4: 4.21997	Sterimol/L: 20.9667

Surface and Volume Properties
Accessible surface: 640.071	Positive charged surface: 407.334	Negative charged surface: 232.737	Volume: 349.625
Hydrophobic surface: 533.854	Hydrophilic surface: 106.217

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs00920303
CHEMDIV-ZINC03908549