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MMsINC code: MMs01186308

Type: Neutral
Formula: C₁₉H₂₅N₃O₃

SMILES:

OC(=O)c1cc2nc(n(c2cc1)CC)C(NC(=O)C1CCC1)C(C)C

InChI:

InChI=1/C19H25N3O3/c1-4-22-15-9-8-13(19(24)25)10-14(15)20-17(22)16(11(2)3)21-18(23)12-6-5-7-12/h8-12,16H,4-7H2,1-3H3,(H,21,23)(H,24,25)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1218 kcal/mol

Physical Properties
Molecular Weight: 343.427 g/mol	logS: -3.52798	SlogP: 3.7297	Reactive groups: 0

Topological Properties
Globularity: 0.151619	Sterimol/B1: 2.13621	Sterimol/B2: 2.6488	Sterimol/B3: 5.7348
Sterimol/B4: 8.00873	Sterimol/L: 16.6547

Surface and Volume Properties
Accessible surface: 603.474	Positive charged surface: 271.222	Negative charged surface: 166.798	Volume: 339
Hydrophobic surface: 418.115	Hydrophilic surface: 185.359

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs01186309
COMGENEX-ZINC06690780