MMsINC Database Search


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MMsINC code: MMs03106855

Type: Neutral
Formula: C₂₁H₂₃N₅O₂

SMILES:

O=C(N(C)C)c1ccc(cc1)-c1nc(NCCNC(=O)C)c2c(n1)cccc2

InChI:

InChI=1/C21H23N5O2/c1-14(27)22-12-13-23-20-17-6-4-5-7-18(17)24-19(25-20)15-8-10-16(11-9-15)21(28)26(2)3/h4-11H,12-13H2,1-3H3,(H,22,27)(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.2441 kcal/mol

Physical Properties
Molecular Weight: 377.448 g/mol	logS: -5.14787	SlogP: 2.5466	Reactive groups: 0

Topological Properties
Globularity: 0.0149061	Sterimol/B1: 1.969	Sterimol/B2: 3.04792	Sterimol/B3: 3.10574
Sterimol/B4: 12.9291	Sterimol/L: 18.4597

Surface and Volume Properties
Accessible surface: 682.704	Positive charged surface: 459.811	Negative charged surface: 212.944	Volume: 367.5
Hydrophobic surface: 546.243	Hydrophilic surface: 136.461

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: no related molecules available.