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MMsINC code: MMs02162923

Type: Neutral
Formula: C₁₂H₂₂N₂O

SMILES:

O=C(N1CCC(CC1)C)C1NCCCC1

InChI:

InChI=1/C12H22N2O/c1-10-5-8-14(9-6-10)12(15)11-4-2-3-7-13-11/h10-11,13H,2-9H2,1H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.6996 kcal/mol

Physical Properties
Molecular Weight: 210.321 g/mol	logS: -1.44758	SlogP: 1.387	Reactive groups: 0

Topological Properties
Globularity: 0.115089	Sterimol/B1: 2.68775	Sterimol/B2: 2.93345	Sterimol/B3: 4.12509
Sterimol/B4: 4.96426	Sterimol/L: 13.6781

Surface and Volume Properties
Accessible surface: 440.471	Positive charged surface: 357.038	Negative charged surface: 83.4328	Volume: 225.375
Hydrophobic surface: 368.809	Hydrophilic surface: 71.662

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

MMs02162924
MAYBRIDGE-ZINC04287481