MMsINC Database Search


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MMsINC code: MMs03469033

Type: Neutral
Formula: C₁₄H₂₃N₂O-

SMILES:

OC(C[NH-])CN(Cc1ccccc1)CCCC

InChI:

InChI=1/C14H23N2O/c1-2-3-9-16(12-14(17)10-15)11-13-7-5-4-6-8-13/h4-8,14-15,17H,2-3,9-12H2,1H3/q-1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1984 kcal/mol

Physical Properties
Molecular Weight: 235.351 g/mol	logS: -1.81374	SlogP: 2.1989	Reactive groups: 0

Topological Properties
Globularity: 0.147822	Sterimol/B1: 2.43407	Sterimol/B2: 3.10263	Sterimol/B3: 4.13476
Sterimol/B4: 9.09257	Sterimol/L: 13.7934

Surface and Volume Properties
Accessible surface: 512.535	Positive charged surface: 354.251	Negative charged surface: 158.284	Volume: 260.625
Hydrophobic surface: 395.906	Hydrophilic surface: 116.629

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