MMsINC Database Search


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MMsINC code: MMs02422561

Type: Neutral
Formula: C₉H₁₈N+

SMILES:

[NH3+]C(C1CC1C)C1CC1C

InChI:

InChI=1/C9H17N/c1-5-3-7(5)9(10)8-4-6(8)2/h5-9H,3-4,10H2,1-2H3/p+1/t5-,6+,7-,8-,9+/m1/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.4603 kcal/mol

Physical Properties
Molecular Weight: 140.25 g/mol	logS: -1.54537	SlogP: 0.9089	Reactive groups: 0

Topological Properties
Globularity: 0.160305	Sterimol/B1: 2.5096	Sterimol/B2: 3.83364	Sterimol/B3: 3.84852
Sterimol/B4: 4.39851	Sterimol/L: 11.8316

Surface and Volume Properties
Accessible surface: 372.935	Positive charged surface: 290.446	Negative charged surface: 82.4889	Volume: 173.125
Hydrophobic surface: 291.968	Hydrophilic surface: 80.967

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 4

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

MMs02422563
NCID-ZINC04974536