MMsINC Database Search


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MMsINC code: MMs02884066

Type: Neutral
Formula: C₂₉H₂₃N₃O

SMILES:

O(Cc1ccccc1)c1ccccc1Cn1c2c(c3nc4c(nc13)cccc4)cccc2C

InChI:

InChI=1/C29H23N3O/c1-20-10-9-14-23-27-29(31-25-16-7-6-15-24(25)30-27)32(28(20)23)18-22-13-5-8-17-26(22)33-19-21-11-3-2-4-12-21/h2-17H,18-19H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.081 kcal/mol

Physical Properties
Molecular Weight: 429.523 g/mol	logS: -8.13974	SlogP: 7.20622	Reactive groups: 0

Topological Properties
Globularity: 0.169859	Sterimol/B1: 3.28986	Sterimol/B2: 3.46732	Sterimol/B3: 7.06609
Sterimol/B4: 10.5063	Sterimol/L: 16.7226

Surface and Volume Properties
Accessible surface: 727.288	Positive charged surface: 415.222	Negative charged surface: 308.484	Volume: 425.875
Hydrophobic surface: 677.324	Hydrophilic surface: 49.964

Pharmacophoric Properties
Hydrogen bond donors: 0	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.