MMsINC Database Search


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MMsINC code: MMs03650704

Type: Neutral
Formula: C₂₃H₂₁N₃O

SMILES:

O=C(N1CCN(CC1)c1c2c([nH]cc2)ccc1)c1c2c(ccc1)cccc2

InChI:

InChI=1/C23H21N3O/c27-23(19-8-3-6-17-5-1-2-7-18(17)19)26-15-13-25(14-16-26)22-10-4-9-21-20(22)11-12-24-21/h1-12,24H,13-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=163.402 kcal/mol

Physical Properties
Molecular Weight: 355.441 g/mol	logS: -5.46339	SlogP: 4.2835	Reactive groups: 0

Topological Properties
Globularity: 0.103427	Sterimol/B1: 3.02117	Sterimol/B2: 3.33456	Sterimol/B3: 5.08791
Sterimol/B4: 6.76453	Sterimol/L: 16.6544

Surface and Volume Properties
Accessible surface: 611.108	Positive charged surface: 368.352	Negative charged surface: 228.694	Volume: 349.125
Hydrophobic surface: 521.49	Hydrophilic surface: 89.618

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.