MMsINC Database Search


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MMsINC code: MMs00267960

Type: Neutral
Formula: C₂₁H₁₉N₃O₃

SMILES:

OC=1c2c(N(CCCC)C(=O)C=1C=1NC(=O)c3c(N=1)cccc3)cccc2

InChI:

InChI=1/C21H19N3O3/c1-2-3-12-24-16-11-7-5-9-14(16)18(25)17(21(24)27)19-22-15-10-6-4-8-13(15)20(26)23-19/h4-11,25H,2-3,12H2,1H3,(H,22,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5104 kcal/mol

Physical Properties
Molecular Weight: 361.401 g/mol	logS: -5.43798	SlogP: 3.576	Reactive groups: 0

Topological Properties
Globularity: 0.0582631	Sterimol/B1: 2.11801	Sterimol/B2: 3.24777	Sterimol/B3: 3.93804
Sterimol/B4: 9.64637	Sterimol/L: 16.8031

Surface and Volume Properties
Accessible surface: 612.028	Positive charged surface: 369.8	Negative charged surface: 242.228	Volume: 340.5
Hydrophobic surface: 459.157	Hydrophilic surface: 152.871

Pharmacophoric Properties
Hydrogen bond donors: 2	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.