MMsINC Database Search


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MMsINC code: MMs00850324

Type: Neutral
Formula: C₁₈H₂₁N₃O₃

SMILES:

O(C)c1c(OC)cc(cc1OC)CNc1cc2ncn(c2cc1)C

InChI:

InChI=1/C18H21N3O3/c1-21-11-20-14-9-13(5-6-15(14)21)19-10-12-7-16(22-2)18(24-4)17(8-12)23-3/h5-9,11,19H,10H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.0413 kcal/mol

Physical Properties
Molecular Weight: 327.384 g/mol	logS: -3.41409	SlogP: 3.8368	Reactive groups: 0

Topological Properties
Globularity: 0.0541735	Sterimol/B1: 2.73228	Sterimol/B2: 4.84367	Sterimol/B3: 5.92843
Sterimol/B4: 5.93031	Sterimol/L: 18.6485

Surface and Volume Properties
Accessible surface: 614.55	Positive charged surface: 503.223	Negative charged surface: 111.326	Volume: 324.125
Hydrophobic surface: 547.6	Hydrophilic surface: 66.95

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

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Ions/Tautomers related molecules: no related molecules available.