MMsINC Database Search


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MMsINC code: MMs02358711

Type: Neutral
Formula: C₁₂H₁₈N₂O

SMILES:

O=C(NCc1cc(ccc1C)C)NCC

InChI:

InChI=1/C12H18N2O/c1-4-13-12(15)14-8-11-7-9(2)5-6-10(11)3/h5-7H,4,8H2,1-3H3,(H2,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-2.38578 kcal/mol

Physical Properties
Molecular Weight: 206.289 g/mol	logS: -2.64728	SlogP: 2.38894	Reactive groups: 1

Topological Properties
Globularity: 0.0778141	Sterimol/B1: 2.12042	Sterimol/B2: 3.64538	Sterimol/B3: 4.61908
Sterimol/B4: 5.25116	Sterimol/L: 14.9415

Surface and Volume Properties
Accessible surface: 463.595	Positive charged surface: 319.492	Negative charged surface: 144.103	Volume: 221.5
Hydrophobic surface: 370.024	Hydrophilic surface: 93.571

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.