MMsINC Database Search


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MMsINC code: MMs03432712

Type: Neutral
Formula: C₂₅H₂₁N₃

SMILES:

n1ccn(c1)C(c1cn(cc1-c1ccccc1)C)c1c2c(ccc1)cccc2

InChI:

InChI=1/C25H21N3/c1-27-16-23(20-8-3-2-4-9-20)24(17-27)25(28-15-14-26-18-28)22-13-7-11-19-10-5-6-12-21(19)22/h2-18,25H,1H3/t25-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.391 kcal/mol

Physical Properties
Molecular Weight: 363.464 g/mol	logS: -6.0604	SlogP: 6.1342	Reactive groups: 0

Topological Properties
Globularity: 0.381176	Sterimol/B1: 2.21561	Sterimol/B2: 2.40538	Sterimol/B3: 8.6826
Sterimol/B4: 9.99677	Sterimol/L: 12.8752

Surface and Volume Properties
Accessible surface: 604.268	Positive charged surface: 370.315	Negative charged surface: 224.87	Volume: 370
Hydrophobic surface: 549.256	Hydrophilic surface: 55.012

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.