MMsINC Database Search


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MMsINC code: MMs00871876

Type: Neutral
Formula: C₂₀H₂₂N₄O

SMILES:

O=C(Nc1cc2nc3n(CCN(C3)c3ccccc3)c2cc1)CCC

InChI:

InChI=1/C20H22N4O/c1-2-6-20(25)21-15-9-10-18-17(13-15)22-19-14-23(11-12-24(18)19)16-7-4-3-5-8-16/h3-5,7-10,13H,2,6,11-12,14H2,1H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.467 kcal/mol

Physical Properties
Molecular Weight: 334.423 g/mol	logS: -4.301	SlogP: 4.3279	Reactive groups: 0

Topological Properties
Globularity: 0.013529	Sterimol/B1: 2.85758	Sterimol/B2: 3.02225	Sterimol/B3: 3.28012
Sterimol/B4: 6.40957	Sterimol/L: 20.5164

Surface and Volume Properties
Accessible surface: 620.319	Positive charged surface: 416.594	Negative charged surface: 203.725	Volume: 334.125
Hydrophobic surface: 512.527	Hydrophilic surface: 107.792

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.