MMsINC Database Search


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MMsINC code: MMs03409762

Type: Neutral
Formula: C₁₄H₂₀N₄

SMILES:

n1c(N)c(cnc1CCC)CN1C=CC=CC1C

InChI:

InChI=1/C14H20N4/c1-3-6-13-16-9-12(14(15)17-13)10-18-8-5-4-7-11(18)2/h4-5,7-9,11H,3,6,10H2,1-2H3,(H2,15,16,17)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.0012 kcal/mol

Physical Properties
Molecular Weight: 244.342 g/mol	logS: -2.15505	SlogP: 2.55167	Reactive groups: 0

Topological Properties
Globularity: 0.135002	Sterimol/B1: 2.56204	Sterimol/B2: 4.00124	Sterimol/B3: 4.17558
Sterimol/B4: 5.03343	Sterimol/L: 14.8992

Surface and Volume Properties
Accessible surface: 487.972	Positive charged surface: 354.214	Negative charged surface: 133.758	Volume: 257.375
Hydrophobic surface: 358.791	Hydrophilic surface: 129.181

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.