MMsINC Database Search


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MMsINC code: MMs03878414

Type: Neutral
Formula: C₂₃H₂₄N₄

SMILES:

n1cnc2n(cc(c2c1NCCC(C)C)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C23H24N4/c1-17(2)13-14-24-22-21-20(18-9-5-3-6-10-18)15-27(23(21)26-16-25-22)19-11-7-4-8-12-19/h3-12,15-17H,13-14H2,1-2H3,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.1496 kcal/mol

Physical Properties
Molecular Weight: 356.473 g/mol	logS: -7.62609	SlogP: 5.5455	Reactive groups: 0

Topological Properties
Globularity: 0.0462375	Sterimol/B1: 2.44377	Sterimol/B2: 3.47364	Sterimol/B3: 4.08445
Sterimol/B4: 8.68792	Sterimol/L: 18.5986

Surface and Volume Properties
Accessible surface: 654.869	Positive charged surface: 424.083	Negative charged surface: 226.884	Volume: 369.125
Hydrophobic surface: 543.146	Hydrophilic surface: 111.723

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1

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Ions/Tautomers related molecules: no related molecules available.