MMsINC Database Search


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MMsINC code: MMs02283503

Type: Neutral
Formula: C₁₀H₁₇N₂+

SMILES:

[NH2+](C(Cc1ccc(N)cc1)C)C

InChI:

InChI=1/C10H16N2/c1-8(12-2)7-9-3-5-10(11)6-4-9/h3-6,8,12H,7,11H2,1-2H3/p+1/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.8803 kcal/mol

Physical Properties
Molecular Weight: 165.26 g/mol	logS: -1.21055	SlogP: 0.39297	Reactive groups: 0

Topological Properties
Globularity: 0.164206	Sterimol/B1: 2.85944	Sterimol/B2: 3.5747	Sterimol/B3: 3.8977
Sterimol/B4: 5.43663	Sterimol/L: 11.976

Surface and Volume Properties
Accessible surface: 399.476	Positive charged surface: 307.494	Negative charged surface: 91.9814	Volume: 190.25
Hydrophobic surface: 275.351	Hydrophilic surface: 124.125

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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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Ions/Tautomers related molecules

MMs02283504
NCID-ZINC01641503