MMsINC Database Search


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MMsINC code: MMs02885970

Type: Neutral
Formula: C₁₄H₂₂N₄O

SMILES:

O=C(NCCCC)N1CCN(CC1)c1ncccc1

InChI:

InChI=1/C14H22N4O/c1-2-3-7-16-14(19)18-11-9-17(10-12-18)13-6-4-5-8-15-13/h4-6,8H,2-3,7,9-12H2,1H3,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4222 kcal/mol

Physical Properties
Molecular Weight: 262.357 g/mol	logS: -1.46625	SlogP: 1.7133	Reactive groups: 0

Topological Properties
Globularity: 0.0366599	Sterimol/B1: 2.99869	Sterimol/B2: 3.44275	Sterimol/B3: 3.94822
Sterimol/B4: 5.80693	Sterimol/L: 17.7059

Surface and Volume Properties
Accessible surface: 534.06	Positive charged surface: 421.395	Negative charged surface: 112.666	Volume: 269.375
Hydrophobic surface: 449.301	Hydrophilic surface: 84.759

Pharmacophoric Properties
Hydrogen bond donors: 1	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.