MMsINC Database Search


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MMsINC code: MMs00770842

Type: Neutral
Formula: C₂₀H₂₁N₃O₂

SMILES:

O=C1N(CC)C(=O)C2N(NC(C12)c1ccccc1)Cc1ccccc1

InChI:

InChI=1/C20H21N3O2/c1-2-22-19(24)16-17(15-11-7-4-8-12-15)21-23(18(16)20(22)25)13-14-9-5-3-6-10-14/h3-12,16-18,21H,2,13H2,1H3/t16-,17+,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.438 kcal/mol

Physical Properties
Molecular Weight: 335.407 g/mol	logS: -3.31984	SlogP: 2.4835	Reactive groups: 0

Topological Properties
Globularity: 0.111566	Sterimol/B1: 2.14422	Sterimol/B2: 3.61604	Sterimol/B3: 4.25378
Sterimol/B4: 9.82006	Sterimol/L: 14.6648

Surface and Volume Properties
Accessible surface: 580.562	Positive charged surface: 357.992	Negative charged surface: 222.571	Volume: 328.75
Hydrophobic surface: 477.255	Hydrophilic surface: 103.307

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.