MMsINC Database Search


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MMsINC code: MMs00962320

Type: Neutral
Formula: C₂₃H₂₇N₃O

SMILES:

O=C(NC1CCN(CC1)Cc1ccccc1)Cc1c2c(n(c1)C)cccc2

InChI:

InChI=1/C23H27N3O/c1-25-17-19(21-9-5-6-10-22(21)25)15-23(27)24-20-11-13-26(14-12-20)16-18-7-3-2-4-8-18/h2-10,17,20H,11-16H2,1H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8551 kcal/mol

Physical Properties
Molecular Weight: 361.489 g/mol	logS: -3.99456	SlogP: 4.12717	Reactive groups: 0

Topological Properties
Globularity: 0.05599	Sterimol/B1: 2.09505	Sterimol/B2: 3.75018	Sterimol/B3: 3.9784
Sterimol/B4: 7.8341	Sterimol/L: 18.8455

Surface and Volume Properties
Accessible surface: 680.548	Positive charged surface: 475.42	Negative charged surface: 201.763	Volume: 376.125
Hydrophobic surface: 625.432	Hydrophilic surface: 55.116

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00962321
CHEMDIV-ZINC04901949