MMsINC Database Search


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MMsINC code: MMs00843338

Type: Neutral
Formula: C₁₉H₂₇N₃O

SMILES:

O=C(NCCC(C)C)c1cc2ncn(c2cc1)C1CCCCC1

InChI:

InChI=1/C19H27N3O/c1-14(2)10-11-20-19(23)15-8-9-18-17(12-15)21-13-22(18)16-6-4-3-5-7-16/h8-9,12-14,16H,3-7,10-11H2,1-2H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.1511 kcal/mol

Physical Properties
Molecular Weight: 313.445 g/mol	logS: -4.87528	SlogP: 4.4129	Reactive groups: 0

Topological Properties
Globularity: 0.0328206	Sterimol/B1: 2.08943	Sterimol/B2: 3.24708	Sterimol/B3: 4.09431
Sterimol/B4: 6.67226	Sterimol/L: 19.2826

Surface and Volume Properties
Accessible surface: 607.5	Positive charged surface: 433.577	Negative charged surface: 173.922	Volume: 327.625
Hydrophobic surface: 494.683	Hydrophilic surface: 112.817

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: no related molecules available.