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NCID-ZINC01679509

MMsINC code: MMs02314104

Type: Ionized
Formula: C₉H₁₅N₂+

SMILES:

[NH3+]C(Cc1ccccc1)CN

InChI:

InChI=1/C9H14N2/c10-7-9(11)6-8-4-2-1-3-5-8/h1-5,9H,6-7,10-11H2/p+1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.6108 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 151.233 g/mol	logS: -0.77824	SlogP: -0.20173	Reactive groups: 0

Topological Properties
Globularity: 0.121551	Sterimol/B1: 2.68835	Sterimol/B2: 3.60845	Sterimol/B3: 3.64866
Sterimol/B4: 3.78274	Sterimol/L: 12.1096

Surface and Volume Properties
Accessible surface: 370.216	Positive charged surface: 276.991	Negative charged surface: 93.2255	Volume: 170.875
Hydrophobic surface: 263.262	Hydrophilic surface: 106.954

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

MMs02314102
NCID-ZINC01679509