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MMsINC code: MMs01185595

Type: Neutral
Formula: C₂₁H₃₀N₄O₃

SMILES:

O1CCN(CC1)CCN(Cc1nccn1Cc1cc(OC)ccc1)C(=O)CC

InChI:

InChI=1/C21H30N4O3/c1-3-21(26)25(10-9-23-11-13-28-14-12-23)17-20-22-7-8-24(20)16-18-5-4-6-19(15-18)27-2/h4-8,15H,3,9-14,16-17H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.4854 kcal/mol

Physical Properties
Molecular Weight: 386.496 g/mol	logS: -1.97185	SlogP: 2.5436	Reactive groups: 0

Topological Properties
Globularity: 0.254226	Sterimol/B1: 2.29085	Sterimol/B2: 3.20255	Sterimol/B3: 6.85231
Sterimol/B4: 11.0458	Sterimol/L: 14.7224

Surface and Volume Properties
Accessible surface: 684.43	Positive charged surface: 535.165	Negative charged surface: 149.265	Volume: 393.625
Hydrophobic surface: 577.665	Hydrophilic surface: 106.765

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs01185597
COMGENEX-ZINC06690292