MMsINC Database Search


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MMsINC code: MMs01855074

Type: Neutral
Formula: C₁₄H₂₀N₂O

SMILES:

O=C(NCC)CC1N(CCc2c1cccc2)C

InChI:

InChI=1/C14H20N2O/c1-3-15-14(17)10-13-12-7-5-4-6-11(12)8-9-16(13)2/h4-7,13H,3,8-10H2,1-2H3,(H,15,17)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3915 kcal/mol

Physical Properties
Molecular Weight: 232.327 g/mol	logS: -1.8219	SlogP: 1.83727	Reactive groups: 0

Topological Properties
Globularity: 0.197435	Sterimol/B1: 3.15291	Sterimol/B2: 4.25952	Sterimol/B3: 5.19557
Sterimol/B4: 5.72843	Sterimol/L: 12.2531

Surface and Volume Properties
Accessible surface: 471.641	Positive charged surface: 358.382	Negative charged surface: 113.258	Volume: 246
Hydrophobic surface: 421.795	Hydrophilic surface: 49.846

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

MMs01855075
IBS-ZINC02410611