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MMsINC code: MMs01437173

Type: Neutral
Formula: C₂₁H₂₇N₃O₂

SMILES:

O=C(N1CCCN(CC1)C)C(NC(=O)Cc1c2c(ccc1)cccc2)C

InChI:

InChI=1/C21H27N3O2/c1-16(21(26)24-12-6-11-23(2)13-14-24)22-20(25)15-18-9-5-8-17-7-3-4-10-19(17)18/h3-5,7-10,16H,6,11-15H2,1-2H3,(H,22,25)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.969 kcal/mol

Physical Properties
Molecular Weight: 353.466 g/mol	logS: -4.11265	SlogP: 2.05107	Reactive groups: 0

Topological Properties
Globularity: 0.0743487	Sterimol/B1: 2.12101	Sterimol/B2: 4.09324	Sterimol/B3: 4.17088
Sterimol/B4: 7.98046	Sterimol/L: 17.5531

Surface and Volume Properties
Accessible surface: 630.991	Positive charged surface: 445.227	Negative charged surface: 177.042	Volume: 359.875
Hydrophobic surface: 559.139	Hydrophilic surface: 71.852

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs01437174
ENAMINE-ZINC03430421