MMsINC Database Search


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MMsINC code: MMs00975527

Type: Neutral
Formula: C₂₅H₂₁N₃

SMILES:

n1n(c2c(cnc3c2cc(cc3)CC)c1-c1ccccc1)-c1ccc(cc1)C

InChI:

InChI=1/C25H21N3/c1-3-18-11-14-23-21(15-18)25-22(16-26-23)24(19-7-5-4-6-8-19)27-28(25)20-12-9-17(2)10-13-20/h4-16H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.374 kcal/mol

Physical Properties
Molecular Weight: 363.464 g/mol	logS: -7.83225	SlogP: 6.11149	Reactive groups: 0

Topological Properties
Globularity: 0.043464	Sterimol/B1: 2.25016	Sterimol/B2: 3.85284	Sterimol/B3: 4.4587
Sterimol/B4: 8.24816	Sterimol/L: 16.775

Surface and Volume Properties
Accessible surface: 629.812	Positive charged surface: 363.599	Negative charged surface: 255.753	Volume: 371.375
Hydrophobic surface: 570.719	Hydrophilic surface: 59.093

Pharmacophoric Properties
Hydrogen bond donors: 0	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.