MMsINC Database Search


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MMsINC code: MMs02253217

Type: Neutral
Formula: C₁₁H₁₈N+

SMILES:

[NH3+]Cc1c(C)c(cc(C)c1C)C

InChI:

InChI=1/C11H17N/c1-7-5-8(2)10(4)11(6-12)9(7)3/h5H,6,12H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.5416 kcal/mol

Physical Properties
Molecular Weight: 164.272 g/mol	logS: -2.92109	SlogP: 1.92858	Reactive groups: 0

Topological Properties
Globularity: 0.109277	Sterimol/B1: 2.55976	Sterimol/B2: 2.61671	Sterimol/B3: 2.94238
Sterimol/B4: 7.48164	Sterimol/L: 9.75689

Surface and Volume Properties
Accessible surface: 386.9	Positive charged surface: 277.518	Negative charged surface: 109.382	Volume: 196.5
Hydrophobic surface: 318.09	Hydrophilic surface: 68.81

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
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

MMs02253218
NCID-ZINC01600014