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MMsINC code: MMs01390693

Type: Neutral
Formula: C₂₀H₂₇N₅O₄

SMILES:

O=C1NC(=O)N(Cc2ccccc2)C(N)=C1N(C(=O)CN1CCCC1)CCOC

InChI:

InChI=1/C20H27N5O4/c1-29-12-11-24(16(26)14-23-9-5-6-10-23)17-18(21)25(20(28)22-19(17)27)13-15-7-3-2-4-8-15/h2-4,7-8H,5-6,9-14,21H2,1H3,(H,22,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.5861 kcal/mol

Physical Properties
Molecular Weight: 401.467 g/mol	logS: -2.84612	SlogP: 0.7034	Reactive groups: 0

Topological Properties
Globularity: 0.127493	Sterimol/B1: 2.19896	Sterimol/B2: 3.96456	Sterimol/B3: 4.21308
Sterimol/B4: 9.0289	Sterimol/L: 16.1001

Surface and Volume Properties
Accessible surface: 649.464	Positive charged surface: 481.427	Negative charged surface: 168.036	Volume: 378.375
Hydrophobic surface: 502.182	Hydrophilic surface: 147.282

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs01390694
ENAMINE-ZINC03352851