MMsINC Database Search


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MMsINC code: MMs01797768

Type: Neutral
Formula: C₁₄H₂₀N₄O₂

SMILES:

O=C1NNC(=O)c2c1cc(N(CCCCN)CC)cc2

InChI:

InChI=1/C14H20N4O2/c1-2-18(8-4-3-7-15)10-5-6-11-12(9-10)14(20)17-16-13(11)19/h5-6,9H,2-4,7-8,15H2,1H3,(H,16,19)(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0916 kcal/mol

Physical Properties
Molecular Weight: 276.34 g/mol	logS: -2.28742	SlogP: 0.64	Reactive groups: 0

Topological Properties
Globularity: 0.0631984	Sterimol/B1: 2.35078	Sterimol/B2: 2.48044	Sterimol/B3: 3.86661
Sterimol/B4: 8.602	Sterimol/L: 15.4742

Surface and Volume Properties
Accessible surface: 526.806	Positive charged surface: 369.919	Negative charged surface: 156.887	Volume: 270.25
Hydrophobic surface: 265.076	Hydrophilic surface: 261.73

Pharmacophoric Properties
Hydrogen bond donors: 3	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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Ions/Tautomers related molecules

MMs01797769
IBS-ZINC02167017