MMsINC Database Search


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MMsINC code: MMs02641606

Type: Neutral
Formula: C₁₉H₂₁N₃O₂

SMILES:

O=C1N(Cc2cccnc2)C(CC1)C(=O)NCCc1ccccc1

InChI:

InChI=1/C19H21N3O2/c23-18-9-8-17(22(18)14-16-7-4-11-20-13-16)19(24)21-12-10-15-5-2-1-3-6-15/h1-7,11,13,17H,8-10,12,14H2,(H,21,24)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.8187 kcal/mol

Physical Properties
Molecular Weight: 323.396 g/mol	logS: -2.40135	SlogP: 2.19787	Reactive groups: 0

Topological Properties
Globularity: 0.052094	Sterimol/B1: 3.08035	Sterimol/B2: 3.58236	Sterimol/B3: 4.27998
Sterimol/B4: 5.77313	Sterimol/L: 18.748

Surface and Volume Properties
Accessible surface: 602.636	Positive charged surface: 394.404	Negative charged surface: 208.231	Volume: 322.5
Hydrophobic surface: 511.668	Hydrophilic surface: 90.968

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.