MMsINC Database Search


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MMsINC code: MMs02711337

Type: Neutral
Formula: C₂₁H₂₅N₅O₂

SMILES:

O(C)c1cc2cc([nH]c2cc1)C(=O)N1CCN(CC1)c1ncccc1NCC

InChI:

InChI=1/C21H25N5O2/c1-3-22-18-5-4-8-23-20(18)25-9-11-26(12-10-25)21(27)19-14-15-13-16(28-2)6-7-17(15)24-19/h4-8,13-14,22,24H,3,9-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=157.773 kcal/mol

Physical Properties
Molecular Weight: 379.464 g/mol	logS: -2.9656	SlogP: 2.9657	Reactive groups: 0

Topological Properties
Globularity: 0.0885626	Sterimol/B1: 2.22751	Sterimol/B2: 2.95473	Sterimol/B3: 6.00226
Sterimol/B4: 7.55054	Sterimol/L: 19.0984

Surface and Volume Properties
Accessible surface: 673.581	Positive charged surface: 496.221	Negative charged surface: 172.143	Volume: 371.875
Hydrophobic surface: 566.292	Hydrophilic surface: 107.289

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.