MMsINC Database Search


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MMsINC code: MMs02344031

Type: Neutral
Formula: C₃₀H₂₁N₃

SMILES:

[nH]1c(c(c(c1-c1nccc2c1cccc2)-c1ncccc1)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C30H21N3/c1-3-12-22(13-4-1)26-27(25-17-9-10-19-31-25)30(33-28(26)23-14-5-2-6-15-23)29-24-16-8-7-11-21(24)18-20-32-29/h1-20,33H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.947 kcal/mol

Physical Properties
Molecular Weight: 423.519 g/mol	logS: -8.77042	SlogP: 7.6259	Reactive groups: 0

Topological Properties
Globularity: 0.156231	Sterimol/B1: 3.98722	Sterimol/B2: 4.2446	Sterimol/B3: 5.50711
Sterimol/B4: 8.7951	Sterimol/L: 15.1684

Surface and Volume Properties
Accessible surface: 697.551	Positive charged surface: 421.284	Negative charged surface: 270.885	Volume: 426.125
Hydrophobic surface: 661.782	Hydrophilic surface: 35.769

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.