MMsINC Database Search


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MMsINC code: MMs00226319

Type: Neutral
Formula: C₂₃H₂₁N₃O

SMILES:

O=C(NCCc1nc2c(n1Cc1ccccc1)cccc2)c1ccccc1

InChI:

InChI=1/C23H21N3O/c27-23(19-11-5-2-6-12-19)24-16-15-22-25-20-13-7-8-14-21(20)26(22)17-18-9-3-1-4-10-18/h1-14H,15-17H2,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9776 kcal/mol

Physical Properties
Molecular Weight: 355.441 g/mol	logS: -5.27381	SlogP: 4.32347	Reactive groups: 0

Topological Properties
Globularity: 0.0511734	Sterimol/B1: 2.3796	Sterimol/B2: 3.15342	Sterimol/B3: 4.08541
Sterimol/B4: 9.65605	Sterimol/L: 17.7667

Surface and Volume Properties
Accessible surface: 643.381	Positive charged surface: 362.947	Negative charged surface: 280.435	Volume: 359.375
Hydrophobic surface: 568.231	Hydrophilic surface: 75.15

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: no related molecules available.