MMsINC Database Search


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MMsINC code: MMs00421413

Type: Neutral
Formula: C₂₁H₃₀N₄O₃

SMILES:

O=C(N1CCN(CC1)C(=O)C)C1(NC(=O)NCc2ccccc2)CCCCC1

InChI:

InChI=1/C21H30N4O3/c1-17(26)24-12-14-25(15-13-24)19(27)21(10-6-3-7-11-21)23-20(28)22-16-18-8-4-2-5-9-18/h2,4-5,8-9H,3,6-7,10-16H2,1H3,(H2,22,23,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8046 kcal/mol

Physical Properties
Molecular Weight: 386.496 g/mol	logS: -3.13273	SlogP: 2.1458	Reactive groups: 1

Topological Properties
Globularity: 0.175595	Sterimol/B1: 2.5748	Sterimol/B2: 2.71377	Sterimol/B3: 5.79281
Sterimol/B4: 11.3282	Sterimol/L: 14.7042

Surface and Volume Properties
Accessible surface: 650.008	Positive charged surface: 447.056	Negative charged surface: 202.952	Volume: 380.25
Hydrophobic surface: 553.819	Hydrophilic surface: 96.189

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: no related molecules available.