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MMsINC code: MMs01186236

Type: Neutral
Formula: C₁₈H₂₁N₃O₃

SMILES:

OC(=O)c1cc2nc(n(c2cc1)CC1CC1)C1N(CCC1)C(=O)C

InChI:

InChI=1/C18H21N3O3/c1-11(22)20-8-2-3-16(20)17-19-14-9-13(18(23)24)6-7-15(14)21(17)10-12-4-5-12/h6-7,9,12,16H,2-5,8,10H2,1H3,(H,23,24)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6162 kcal/mol

Physical Properties
Molecular Weight: 327.384 g/mol	logS: -2.7284	SlogP: 3.1898	Reactive groups: 0

Topological Properties
Globularity: 0.155175	Sterimol/B1: 2.5485	Sterimol/B2: 2.98548	Sterimol/B3: 6.00787
Sterimol/B4: 9.30856	Sterimol/L: 14.0985

Surface and Volume Properties
Accessible surface: 578.906	Positive charged surface: 375.914	Negative charged surface: 202.992	Volume: 317.625
Hydrophobic surface: 402.381	Hydrophilic surface: 176.525

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01186237
COMGENEX-ZINC06690731