MMsINC Database Search


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MMsINC code: MMs00918091

Type: Neutral
Formula: C₂₃H₃₀N₂O

SMILES:

O=C(Nc1ncccc1)c1ccc(cc1)C1CCC(CC1)CCCCC

InChI:

InChI=1/C23H30N2O/c1-2-3-4-7-18-9-11-19(12-10-18)20-13-15-21(16-14-20)23(26)25-22-8-5-6-17-24-22/h5-6,8,13-19H,2-4,7,9-12H2,1H3,(H,24,25,26)/t18-,19-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2725 kcal/mol

Physical Properties
Molecular Weight: 350.506 g/mol	logS: -7.93207	SlogP: 6.188	Reactive groups: 0

Topological Properties
Globularity: 0.0269675	Sterimol/B1: 2.84062	Sterimol/B2: 3.1493	Sterimol/B3: 4.65132
Sterimol/B4: 5.88747	Sterimol/L: 23.533

Surface and Volume Properties
Accessible surface: 680.241	Positive charged surface: 485.801	Negative charged surface: 194.439	Volume: 374.125
Hydrophobic surface: 599.968	Hydrophilic surface: 80.273

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.