MMsINC Database Search


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MMsINC code: MMs02498514

Type: Neutral
Formula: C₁₉H₂₁N₃O

SMILES:

O=C(NCCN(C)C)c1c2nc3c(cc2ccc1)cccc3C

InChI:

InChI=1/C19H21N3O/c1-13-6-4-7-14-12-15-8-5-9-16(18(15)21-17(13)14)19(23)20-10-11-22(2)3/h4-9,12H,10-11H2,1-3H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8705 kcal/mol

Physical Properties
Molecular Weight: 307.397 g/mol	logS: -4.02459	SlogP: 2.98782	Reactive groups: 0

Topological Properties
Globularity: 0.0174224	Sterimol/B1: 2.38691	Sterimol/B2: 2.79775	Sterimol/B3: 3.438
Sterimol/B4: 9.26095	Sterimol/L: 17.6676

Surface and Volume Properties
Accessible surface: 584.995	Positive charged surface: 413.45	Negative charged surface: 160.643	Volume: 313.625
Hydrophobic surface: 532.392	Hydrophilic surface: 52.603

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs02498515
NCID-ZINC05808483