MMsINC Database Search


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MMsINC code: MMs03412798

Type: Neutral
Formula: C₇H₁₁N

SMILES:

[nH]1cc(cc1)CCC

InChI:

InChI=1/C7H11N/c1-2-3-7-4-5-8-6-7/h4-6,8H,2-3H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=4.95442 kcal/mol

Physical Properties
Molecular Weight: 109.172 g/mol	logS: -1.01901	SlogP: 1.96717	Reactive groups: 0

Topological Properties
Globularity: 0.0882773	Sterimol/B1: 2.46586	Sterimol/B2: 2.96861	Sterimol/B3: 3.60306
Sterimol/B4: 3.64729	Sterimol/L: 10.2842

Surface and Volume Properties
Accessible surface: 310.18	Positive charged surface: 213.563	Negative charged surface: 96.6172	Volume: 128.75
Hydrophobic surface: 210.621	Hydrophilic surface: 99.559

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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.