MMsINC Database Search


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MMsINC code: MMs02807448

Type: Neutral
Formula: C₂₅H₂₁N₅

SMILES:

n1cnc2n(cc(c2c1NCc1cccnc1)-c1ccccc1)-c1cc(ccc1)C

InChI:

InChI=1/C25H21N5/c1-18-7-5-11-21(13-18)30-16-22(20-9-3-2-4-10-20)23-24(28-17-29-25(23)30)27-15-19-8-6-12-26-14-19/h2-14,16-17H,15H2,1H3,(H,27,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.925 kcal/mol

Physical Properties
Molecular Weight: 391.478 g/mol	logS: -7.05035	SlogP: 5.66942	Reactive groups: 0

Topological Properties
Globularity: 0.0639163	Sterimol/B1: 2.4246	Sterimol/B2: 4.53719	Sterimol/B3: 5.02311
Sterimol/B4: 7.20455	Sterimol/L: 18.5733

Surface and Volume Properties
Accessible surface: 664.122	Positive charged surface: 437.579	Negative charged surface: 221.986	Volume: 391
Hydrophobic surface: 578.7	Hydrophilic surface: 85.422

Pharmacophoric Properties
Hydrogen bond donors: 1	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.