MMsINC Database Search


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MMsINC code: MMs00742776

Type: Neutral
Formula: C₂₃H₂₃N₃O₂

SMILES:

OC(C(=O)N1CCN(CC1)c1ncccc1)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C23H23N3O2/c27-22(26-17-15-25(16-18-26)21-13-7-8-14-24-21)23(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20/h1-14,28H,15-18H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=182.698 kcal/mol

Physical Properties
Molecular Weight: 373.456 g/mol	logS: -3.91409	SlogP: 2.9778	Reactive groups: 0

Topological Properties
Globularity: 0.109608	Sterimol/B1: 2.5043	Sterimol/B2: 3.47287	Sterimol/B3: 4.33292
Sterimol/B4: 8.41945	Sterimol/L: 17.7094

Surface and Volume Properties
Accessible surface: 615.573	Positive charged surface: 407.338	Negative charged surface: 208.234	Volume: 366.75
Hydrophobic surface: 560.647	Hydrophilic surface: 54.926

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.