MMsINC Database Search


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MMsINC code: MMs01059968

Type: Neutral
Formula: C₁₉H₂₇N₃O

SMILES:

O=C(NCCN1CCCC1)c1cc2c(n(CC)c(C)c2C)cc1

InChI:

InChI=1/C19H27N3O/c1-4-22-15(3)14(2)17-13-16(7-8-18(17)22)19(23)20-9-12-21-10-5-6-11-21/h7-8,13H,4-6,9-12H2,1-3H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.82 kcal/mol

Physical Properties
Molecular Weight: 313.445 g/mol	logS: -2.96626	SlogP: 3.37004	Reactive groups: 0

Topological Properties
Globularity: 0.0247583	Sterimol/B1: 2.30053	Sterimol/B2: 2.45798	Sterimol/B3: 4.39594
Sterimol/B4: 7.53082	Sterimol/L: 18.606

Surface and Volume Properties
Accessible surface: 612.352	Positive charged surface: 437.075	Negative charged surface: 170.056	Volume: 335.25
Hydrophobic surface: 538.684	Hydrophilic surface: 73.668

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

MMs01059969
CHEMDIV-ZINC06912755