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MMsINC code: MMs03963028

Type: Neutral
Formula: C₂₁H₂₃N₃O₂

SMILES:

O(c1cc2cc(n(c2cc1)C)C(=O)N1CCN(CC1)C)c1ccccc1

InChI:

InChI=1/C21H23N3O2/c1-22-10-12-24(13-11-22)21(25)20-15-16-14-18(8-9-19(16)23(20)2)26-17-6-4-3-5-7-17/h3-9,14-15H,10-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.298 kcal/mol

Physical Properties
Molecular Weight: 349.434 g/mol	logS: -3.59129	SlogP: 3.7174	Reactive groups: 0

Topological Properties
Globularity: 0.0643331	Sterimol/B1: 2.25291	Sterimol/B2: 2.70926	Sterimol/B3: 4.60023
Sterimol/B4: 8.92326	Sterimol/L: 17.1483

Surface and Volume Properties
Accessible surface: 619.67	Positive charged surface: 443.717	Negative charged surface: 171.325	Volume: 346.625
Hydrophobic surface: 585.27	Hydrophilic surface: 34.4

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs03963029
VITASM-ZINC04739544