MMsINC Database Search


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MMsINC code: MMs00962281

Type: Neutral
Formula: C₂₃H₂₉N₃O

SMILES:

O=C(NCCCN(CC)c1cc(ccc1)C)Cc1c2c(n(c1)C)cccc2

InChI:

InChI=1/C23H29N3O/c1-4-26(20-10-7-9-18(2)15-20)14-8-13-24-23(27)16-19-17-25(3)22-12-6-5-11-21(19)22/h5-7,9-12,15,17H,4,8,13-14,16H2,1-3H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.451 kcal/mol

Physical Properties
Molecular Weight: 363.505 g/mol	logS: -4.50104	SlogP: 4.42119	Reactive groups: 0

Topological Properties
Globularity: 0.0297851	Sterimol/B1: 2.31661	Sterimol/B2: 2.44449	Sterimol/B3: 4.55464
Sterimol/B4: 7.94937	Sterimol/L: 20.3587

Surface and Volume Properties
Accessible surface: 713.467	Positive charged surface: 487.16	Negative charged surface: 223.319	Volume: 387.625
Hydrophobic surface: 620.857	Hydrophilic surface: 92.61

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