MMsINC Database Search


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MMsINC code: MMs00466165

Type: Tautomer
Formula: C₁₈H₂₂N₄

SMILES:

n1ccccc1\C=N\N1CCN(CC1)Cc1ccc(cc1)C

InChI:

InChI=1/C18H22N4/c1-16-5-7-17(8-6-16)15-21-10-12-22(13-11-21)20-14-18-4-2-3-9-19-18/h2-9,14H,10-13,15H2,1H3/b20-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.779 kcal/mol

Physical Properties
Molecular Weight: 294.402 g/mol	logS: -2.44196	SlogP: 2.80812	Reactive groups: 0

Topological Properties
Globularity: 0.0339877	Sterimol/B1: 2.53935	Sterimol/B2: 3.20516	Sterimol/B3: 4.22275
Sterimol/B4: 5.74815	Sterimol/L: 19.4488

Surface and Volume Properties
Accessible surface: 588.869	Positive charged surface: 424.745	Negative charged surface: 164.124	Volume: 308.125
Hydrophobic surface: 538.825	Hydrophilic surface: 50.044

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs00466164
AURORAFEINCHEMIE-ZINC04072746