MMsINC Database Search


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MMsINC code: MMs00050177

Type: Neutral
Formula: C₁₀H₁₆N₂

SMILES:

N(C(CN)c1ccccc1)(C)C

InChI:

InChI=1/C10H16N2/c1-12(2)10(8-11)9-6-4-3-5-7-9/h3-7,10H,8,11H2,1-2H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4604 kcal/mol

Physical Properties
Molecular Weight: 164.252 g/mol	logS: -0.94769	SlogP: 1.3435	Reactive groups: 0

Topological Properties
Globularity: 0.20913	Sterimol/B1: 2.37325	Sterimol/B2: 3.42223	Sterimol/B3: 3.90757
Sterimol/B4: 6.02208	Sterimol/L: 10.8401

Surface and Volume Properties
Accessible surface: 378.032	Positive charged surface: 302.588	Negative charged surface: 75.4438	Volume: 184.625
Hydrophobic surface: 326.043	Hydrophilic surface: 51.989

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

MMs00050179
APOLLO-ZINC02044780