MMsINC Database Search


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MMsINC code: MMs01937892

Type: Neutral
Formula: C₂₄H₂₅N₅

SMILES:

n12ncc(c1N=C(C=C2N1CCN(CC1)c1ccccc1)C)-c1ccc(cc1)C

InChI:

InChI=1/C24H25N5/c1-18-8-10-20(11-9-18)22-17-25-29-23(16-19(2)26-24(22)29)28-14-12-27(13-15-28)21-6-4-3-5-7-21/h3-11,16-17H,12-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=225.031 kcal/mol

Physical Properties
Molecular Weight: 383.499 g/mol	logS: -5.93414	SlogP: 4.58512	Reactive groups: 0

Topological Properties
Globularity: 0.0337917	Sterimol/B1: 2.93688	Sterimol/B2: 3.67125	Sterimol/B3: 4.36831
Sterimol/B4: 7.2412	Sterimol/L: 20.6066

Surface and Volume Properties
Accessible surface: 678.817	Positive charged surface: 454.889	Negative charged surface: 223.928	Volume: 387.375
Hydrophobic surface: 637.3	Hydrophilic surface: 41.517

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: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.