MMsINC Database Search


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MMsINC code: MMs02267540

Type: Ionized
Formula: C₁₀H₁₇N₂+

SMILES:

[NH2+](C(C(N)c1ccccc1)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.6601 kcal/mol

Physical Properties
Molecular Weight: 165.26 g/mol	logS: -1.11956	SlogP: 0.3636	Reactive groups: 0

Topological Properties
Globularity: 0.224195	Sterimol/B1: 3.63038	Sterimol/B2: 3.79732	Sterimol/B3: 3.807
Sterimol/B4: 5.40897	Sterimol/L: 11.2108

Surface and Volume Properties
Accessible surface: 389.367	Positive charged surface: 282.848	Negative charged surface: 106.519	Volume: 191.375
Hydrophobic surface: 280.324	Hydrophilic surface: 109.043

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02267538
NCID-ZINC01618897