MMsINC Database Search


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MMsINC code: MMs03963024

Type: Neutral
Formula: C₂₃H₂₃N₃O

SMILES:

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

InChI:

InChI=1/C23H23N3O/c27-23(21-13-7-8-14-24-21)26-17-15-25(16-18-26)22(19-9-3-1-4-10-19)20-11-5-2-6-12-20/h1-14,22H,15-18H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.005 kcal/mol

Physical Properties
Molecular Weight: 357.457 g/mol	logS: -3.90233	SlogP: 3.7245	Reactive groups: 0

Topological Properties
Globularity: 0.0940393	Sterimol/B1: 2.25179	Sterimol/B2: 3.46649	Sterimol/B3: 4.43532
Sterimol/B4: 9.0654	Sterimol/L: 16.5179

Surface and Volume Properties
Accessible surface: 623.883	Positive charged surface: 403.989	Negative charged surface: 219.894	Volume: 362
Hydrophobic surface: 581.304	Hydrophilic surface: 42.579

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs03963025
VITASM-ZINC04739542