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MMsINC code: MMs02046122

Type: Tautomer
Formula: C₂₃H₂₄N₆

SMILES:

n1cnc2n(ncc2c1N1CCN(CC1)Cc1ccccc1)-c1ccc(cc1)C

InChI:

InChI=1/C23H24N6/c1-18-7-9-20(10-8-18)29-23-21(15-26-29)22(24-17-25-23)28-13-11-27(12-14-28)16-19-5-3-2-4-6-19/h2-10,15,17H,11-14,16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=168.499 kcal/mol

Physical Properties
Molecular Weight: 384.487 g/mol	logS: -5.58005	SlogP: 3.71252	Reactive groups: 0

Topological Properties
Globularity: 0.049377	Sterimol/B1: 3.68019	Sterimol/B2: 4.11138	Sterimol/B3: 4.22948
Sterimol/B4: 6.15484	Sterimol/L: 20.0326

Surface and Volume Properties
Accessible surface: 672.312	Positive charged surface: 463.882	Negative charged surface: 203.019	Volume: 381.5
Hydrophobic surface: 592.716	Hydrophilic surface: 79.596

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: 1

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Parent related molecule:

MMs02046121
IFLAB-ZINC04355009