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MMsINC code: MMs02547406

Type: Neutral
Formula: C₂₀H₂₄N₄O

SMILES:

O(C)c1cc(ccc1)-c1nc2n(C=CC(=C2)C)c1CN1CCNCC1

InChI:

InChI=1/C20H24N4O/c1-15-6-9-24-18(14-23-10-7-21-8-11-23)20(22-19(24)12-15)16-4-3-5-17(13-16)25-2/h3-6,9,12-13,21H,7-8,10-11,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.8073 kcal/mol

Physical Properties
Molecular Weight: 336.439 g/mol	logS: -3.33183	SlogP: 3.1179	Reactive groups: 0

Topological Properties
Globularity: 0.0695751	Sterimol/B1: 2.46884	Sterimol/B2: 3.1326	Sterimol/B3: 3.98466
Sterimol/B4: 10.2977	Sterimol/L: 15.9404

Surface and Volume Properties
Accessible surface: 591.623	Positive charged surface: 435.047	Negative charged surface: 156.576	Volume: 340.25
Hydrophobic surface: 527.986	Hydrophilic surface: 63.637

Pharmacophoric Properties
Hydrogen bond donors: 1	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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Ions/Tautomers related molecules

MMs02547407
OAKWOOD-ZINC02599634