MMsINC Database Search


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MMsINC code: MMs00326483

Type: Neutral
Formula: C₂₁H₂₄N₄O₃

SMILES:

O=C(N1CCN(CC1)CCNC(=O)C(=O)Nc1ccccc1)c1ccccc1

InChI:

InChI=1/C21H24N4O3/c26-19(20(27)23-18-9-5-2-6-10-18)22-11-12-24-13-15-25(16-14-24)21(28)17-7-3-1-4-8-17/h1-10H,11-16H2,(H,22,26)(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.574 kcal/mol

Physical Properties
Molecular Weight: 380.448 g/mol	logS: -3.64075	SlogP: 1.1993	Reactive groups: 0

Topological Properties
Globularity: 0.0435459	Sterimol/B1: 2.49344	Sterimol/B2: 3.79436	Sterimol/B3: 4.01659
Sterimol/B4: 7.99647	Sterimol/L: 21.0525

Surface and Volume Properties
Accessible surface: 680.923	Positive charged surface: 438.574	Negative charged surface: 242.349	Volume: 366.5
Hydrophobic surface: 547.166	Hydrophilic surface: 133.757

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs00326484
ASINEX-ZINC04348527