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MMsINC code: MMs00940782

Type: Neutral
Formula: C₂₁H₂₈N₄O₃

SMILES:

O1CCN(CC1)CCCN(Cc1cccnc1)C(=O)Nc1cc(OC)ccc1

InChI:

InChI=1/C21H28N4O3/c1-27-20-7-2-6-19(15-20)23-21(26)25(17-18-5-3-8-22-16-18)10-4-9-24-11-13-28-14-12-24/h2-3,5-8,15-16H,4,9-14,17H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2731 kcal/mol

Physical Properties
Molecular Weight: 384.48 g/mol	logS: -2.27348	SlogP: 3.113	Reactive groups: 0

Topological Properties
Globularity: 0.0806649	Sterimol/B1: 2.3408	Sterimol/B2: 3.29903	Sterimol/B3: 5.22914
Sterimol/B4: 11.0617	Sterimol/L: 18.1382

Surface and Volume Properties
Accessible surface: 686.174	Positive charged surface: 538.066	Negative charged surface: 148.108	Volume: 381.375
Hydrophobic surface: 615.734	Hydrophilic surface: 70.44

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

MMs00940783
CHEMDIV-ZINC04669250