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MMsINC code: MMs00971527

Type: Neutral
Formula: C₂₁H₂₈N₄O₂

SMILES:

O=C1N(c2c(-c3n(C)c(cc13)C(=O)NCCCN(CC)CC)cccc2)C

InChI:

InChI=1/C21H28N4O2/c1-5-25(6-2)13-9-12-22-20(26)18-14-16-19(23(18)3)15-10-7-8-11-17(15)24(4)21(16)27/h7-8,10-11,14H,5-6,9,12-13H2,1-4H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1375 kcal/mol

Physical Properties
Molecular Weight: 368.481 g/mol	logS: -3.38892	SlogP: 3.103	Reactive groups: 0

Topological Properties
Globularity: 0.0305905	Sterimol/B1: 2.48181	Sterimol/B2: 3.26408	Sterimol/B3: 5.24572
Sterimol/B4: 6.81108	Sterimol/L: 19.9176

Surface and Volume Properties
Accessible surface: 669.1	Positive charged surface: 477.007	Negative charged surface: 192.093	Volume: 374
Hydrophobic surface: 532.933	Hydrophilic surface: 136.167

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

MMs00971528
CHEMDIV-ZINC04938687