MMsINC Database Search


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MMsINC code: MMs02611553

Type: Neutral
Formula: C₂₁H₂₂N₄O₂

SMILES:

O=C1N2C(=NC3=C1CN(CC3)C(=O)Nc1cc(cc(c1)C)C)C(=CC=C2)C

InChI:

InChI=1/C21H22N4O2/c1-13-9-14(2)11-16(10-13)22-21(27)24-8-6-18-17(12-24)20(26)25-7-4-5-15(3)19(25)23-18/h4-5,7,9-11H,6,8,12H2,1-3H3,(H,22,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3391 kcal/mol

Physical Properties
Molecular Weight: 362.433 g/mol	logS: -4.52344	SlogP: 3.50944	Reactive groups: 0

Topological Properties
Globularity: 0.0425695	Sterimol/B1: 2.37942	Sterimol/B2: 3.64368	Sterimol/B3: 5.33197
Sterimol/B4: 6.28979	Sterimol/L: 18.1478

Surface and Volume Properties
Accessible surface: 639.274	Positive charged surface: 411.635	Negative charged surface: 227.639	Volume: 348.875
Hydrophobic surface: 555.904	Hydrophilic surface: 83.37

Pharmacophoric Properties
Hydrogen bond donors: 1	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.