MMsINC Database Search


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MMsINC code: MMs03343873

Type: Neutral
Formula: C₁₂H₂₀N₂

SMILES:

N(C(C)c1ccccc1)CCCNC

InChI:

InChI=1/C12H20N2/c1-11(14-10-6-9-13-2)12-7-4-3-5-8-12/h3-5,7-8,11,13-14H,6,9-10H2,1-2H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.2116 kcal/mol

Physical Properties
Molecular Weight: 192.306 g/mol	logS: -1.4213	SlogP: 2.0422	Reactive groups: 0

Topological Properties
Globularity: 0.0756393	Sterimol/B1: 2.19671	Sterimol/B2: 2.39813	Sterimol/B3: 4.67221
Sterimol/B4: 5.79723	Sterimol/L: 15.5619

Surface and Volume Properties
Accessible surface: 468.139	Positive charged surface: 345.563	Negative charged surface: 122.576	Volume: 222
Hydrophobic surface: 412.297	Hydrophilic surface: 55.842

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03343874
PUBCHEM-ZINC05675551