MMsINC Database Search


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MMsINC code: MMs01966864

Type: Neutral
Formula: C₂₁H₂₁N₃O₃

SMILES:

O=C1N(c2c(cccc2)C1CC1=Nc2c(cccc2)C(=O)N1CCCO)C

InChI:

InChI=1/C21H21N3O3/c1-23-18-10-5-3-7-14(18)16(20(23)26)13-19-22-17-9-4-2-8-15(17)21(27)24(19)11-6-12-25/h2-5,7-10,16,25H,6,11-13H2,1H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4471 kcal/mol

Physical Properties
Molecular Weight: 363.417 g/mol	logS: -3.91548	SlogP: 2.7051	Reactive groups: 0

Topological Properties
Globularity: 0.157968	Sterimol/B1: 2.20713	Sterimol/B2: 3.66319	Sterimol/B3: 6.7316
Sterimol/B4: 9.32115	Sterimol/L: 15.8685

Surface and Volume Properties
Accessible surface: 617.671	Positive charged surface: 413.229	Negative charged surface: 204.442	Volume: 345
Hydrophobic surface: 505.27	Hydrophilic surface: 112.401

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.