MMsINC Database Search


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MMsINC code: MMs02211680

Type: Neutral
Formula: C₁₄H₂₀N₄

SMILES:

N=1N(CCC=1\N=C\N(CC)CC)c1ccccc1

InChI:

InChI=1/C14H20N4/c1-3-17(4-2)12-15-14-10-11-18(16-14)13-8-6-5-7-9-13/h5-9,12H,3-4,10-11H2,1-2H3/b15-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.5761 kcal/mol

Physical Properties
Molecular Weight: 244.342 g/mol	logS: -2.41216	SlogP: 2.5803	Reactive groups: 0

Topological Properties
Globularity: 0.0439584	Sterimol/B1: 2.14526	Sterimol/B2: 3.26614	Sterimol/B3: 4.30506
Sterimol/B4: 6.35263	Sterimol/L: 14.7513

Surface and Volume Properties
Accessible surface: 528.478	Positive charged surface: 375.315	Negative charged surface: 153.163	Volume: 263
Hydrophobic surface: 430.119	Hydrophilic surface: 98.359

Pharmacophoric Properties
Hydrogen bond donors: 0	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.