MMsINC Database Search


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MMsINC code: MMs01279633

Type: Neutral
Formula: C₂₀H₂₂N₄O

SMILES:

O=C1N(C=Nc2c1cccc2)CN1CCN(CC1)Cc1ccccc1

InChI:

InChI=1/C20H22N4O/c25-20-18-8-4-5-9-19(18)21-15-24(20)16-23-12-10-22(11-13-23)14-17-6-2-1-3-7-17/h1-9,15H,10-14,16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6089 kcal/mol

Physical Properties
Molecular Weight: 334.423 g/mol	logS: -3.39976	SlogP: 2.8439	Reactive groups: 0

Topological Properties
Globularity: 0.0669886	Sterimol/B1: 2.6209	Sterimol/B2: 3.22342	Sterimol/B3: 3.99679
Sterimol/B4: 7.73284	Sterimol/L: 17.0098

Surface and Volume Properties
Accessible surface: 603.888	Positive charged surface: 412.931	Negative charged surface: 190.958	Volume: 333.375
Hydrophobic surface: 529.883	Hydrophilic surface: 74.005

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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Ions/Tautomers related molecules

MMs01279634
ENAMINE-ZINC02656972