MMsINC Database Search


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MMsINC code: MMs02961357

Type: Neutral
Formula: C₂₉H₂₃N₃O

SMILES:

O=C(Nc1ccc(cc1C)C)c1cc2nc(c(nc2cc1)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C29H23N3O/c1-19-13-15-24(20(2)17-19)32-29(33)23-14-16-25-26(18-23)31-28(22-11-7-4-8-12-22)27(30-25)21-9-5-3-6-10-21/h3-18H,1-2H3,(H,32,33)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=171.221 kcal/mol

Physical Properties
Molecular Weight: 429.523 g/mol	logS: -8.07882	SlogP: 6.83294	Reactive groups: 0

Topological Properties
Globularity: 0.0207772	Sterimol/B1: 2.86485	Sterimol/B2: 3.42944	Sterimol/B3: 4.51576
Sterimol/B4: 6.4888	Sterimol/L: 21.2796

Surface and Volume Properties
Accessible surface: 729.105	Positive charged surface: 418.163	Negative charged surface: 306.74	Volume: 428.25
Hydrophobic surface: 658.229	Hydrophilic surface: 70.876

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0

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Ions/Tautomers related molecules: no related molecules available.