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MMsINC code: MMs01184718

Type: Neutral
Formula: C₂₁H₃₁N₅O₃

SMILES:

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

InChI:

InChI=1/C21H31N5O3/c1-3-22-21(27)26(10-9-24-11-13-29-14-12-24)17-20-23-7-8-25(20)16-18-5-4-6-19(15-18)28-2/h4-8,15H,3,9-14,16-17H2,1-2H3,(H,22,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.5689 kcal/mol

Physical Properties
Molecular Weight: 401.511 g/mol	logS: -1.93115	SlogP: 2.3365	Reactive groups: 0

Topological Properties
Globularity: 0.254246	Sterimol/B1: 2.40526	Sterimol/B2: 3.42432	Sterimol/B3: 6.77209
Sterimol/B4: 12.105	Sterimol/L: 14.7681

Surface and Volume Properties
Accessible surface: 705.145	Positive charged surface: 562.761	Negative charged surface: 142.384	Volume: 401.625
Hydrophobic surface: 594.996	Hydrophilic surface: 110.149

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01184719
COMGENEX-ZINC06689580