MMsINC Database Search


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MMsINC code: MMs01660140

Type: Tautomer
Formula: C₂₄H₃₂N₄O₃

SMILES:

O=C(Nc1c(cccc1C(C)C)C(C)C)CN1CCN(CC1)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C24H32N4O3/c1-17(2)21-6-5-7-22(18(3)4)24(21)25-23(29)16-26-12-14-27(15-13-26)19-8-10-20(11-9-19)28(30)31/h5-11,17-18H,12-16H2,1-4H3,(H,25,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=228.032 kcal/mol

Physical Properties
Molecular Weight: 424.545 g/mol	logS: -6.5275	SlogP: 4.6023	Reactive groups: 0

Topological Properties
Globularity: 0.0999297	Sterimol/B1: 3.12781	Sterimol/B2: 3.77588	Sterimol/B3: 5.06697
Sterimol/B4: 8.41601	Sterimol/L: 19.3894

Surface and Volume Properties
Accessible surface: 716.988	Positive charged surface: 460.132	Negative charged surface: 256.856	Volume: 421.125
Hydrophobic surface: 531.217	Hydrophilic surface: 185.771

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs01660139
ENAMINE-ZINC06245640