MMsINC Database Search


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MMsINC code: MMs01052501

Type: Neutral
Formula: C₁₈H₂₇N₃O

SMILES:

O=C(Nc1ccc(cc1)C)N1CCC(CC1)CN1CCCC1

InChI:

InChI=1/C18H27N3O/c1-15-4-6-17(7-5-15)19-18(22)21-12-8-16(9-13-21)14-20-10-2-3-11-20/h4-7,16H,2-3,8-14H2,1H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.5932 kcal/mol

Physical Properties
Molecular Weight: 301.434 g/mol	logS: -2.8751	SlogP: 3.33472	Reactive groups: 0

Topological Properties
Globularity: 0.0432145	Sterimol/B1: 2.82642	Sterimol/B2: 3.43797	Sterimol/B3: 4.23001
Sterimol/B4: 5.18112	Sterimol/L: 18.9917

Surface and Volume Properties
Accessible surface: 590.63	Positive charged surface: 450.346	Negative charged surface: 140.284	Volume: 317.375
Hydrophobic surface: 557.442	Hydrophilic surface: 33.188

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

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

MMs01052502
CHEMDIV-ZINC06877272