MMsINC Database Search


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MMsINC code: MMs03432711

Type: Neutral
Formula: C₂₅H₂₁N₃

SMILES:

n1ccn(c1)C(c1cn(cc1-c1ccccc1)C)c1cc2c(cc1)cccc2

InChI:

InChI=1/C25H21N3/c1-27-16-23(20-8-3-2-4-9-20)24(17-27)25(28-14-13-26-18-28)22-12-11-19-7-5-6-10-21(19)15-22/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)=118.828 kcal/mol

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

Topological Properties
Globularity: 0.300486	Sterimol/B1: 2.13869	Sterimol/B2: 2.46069	Sterimol/B3: 9.12712
Sterimol/B4: 9.70468	Sterimol/L: 15.3751

Surface and Volume Properties
Accessible surface: 631.534	Positive charged surface: 389.141	Negative charged surface: 231.675	Volume: 372
Hydrophobic surface: 576.794	Hydrophilic surface: 54.74

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.